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{
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"results": [
{
"id": "jvasp-10499",
"created_at": "2022-09-04T14:37:03.873891Z",
"updated_at": "2022-09-04T14:37:03.873916Z",
"structure_string": "Si2 Cu4 S6\n1.0\n6.104357 0.000000 -0.000000\n-0.000000 5.542871 -3.132445\n0.000000 -0.007340 6.366755\nSi Cu S\n2 4 6\ndirect\n0.989615 0.331007 0.331007 Si\n0.489615 0.668993 0.668993 Si\n0.019877 0.675759 0.998519 Cu\n0.519878 0.324241 0.001481 Cu\n0.519878 0.001482 0.324241 Cu\n0.019877 0.998518 0.675759 Cu\n0.394403 0.660996 0.984099 S\n0.894403 0.339003 0.015901 S\n0.860826 0.654507 0.654507 S\n0.360826 0.345493 0.345493 S\n0.394403 0.984098 0.660996 S\n0.894403 0.015901 0.339004 S\n",
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{
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"structure_string": "Ce3 Si4 Pd4\n1.0\n4.185951 0.020951 -12.072306\n-0.106105 4.049491 -12.118315\n-0.005057 -0.020951 12.777430\nCe Si Pd\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.645796 0.145796 0.499999 Ce\n0.354203 0.854204 0.499999 Ce\n0.804466 0.304467 0.499999 Si\n0.195532 0.695533 0.499999 Si\n0.547762 0.547763 -0.000001 Si\n0.452236 0.452237 -0.000001 Si\n0.902978 0.402979 0.499999 Pd\n0.097020 0.597021 0.499999 Pd\n0.750128 0.750129 -0.000001 Pd\n0.249871 0.249871 -0.000000 Pd\n",
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"spacegroup": 71
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{
"id": "jvasp-112591",
"created_at": "2022-09-04T14:38:42.256036Z",
"updated_at": "2022-09-04T14:38:42.256070Z",
"structure_string": "Ho4 Mn2 Ni2 O12\n1.0\n5.595975 0.000000 0.000000\n-0.000000 4.277836 2.912684\n-0.000000 0.010608 8.999454\nHo Mn Ni O\n4 2 2 12\ndirect\n0.078050 0.726568 0.750837 Ho\n0.921950 0.273434 0.249162 Ho\n0.578051 0.273434 0.749161 Ho\n0.421950 0.726567 0.250837 Ho\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.500001 0.499999 Ni\n0.683500 0.355614 0.447563 O\n0.316501 0.644387 0.552436 O\n0.705910 0.765471 0.058191 O\n0.294091 0.234530 0.941808 O\n0.205910 0.234530 0.441809 O\n0.537494 0.130591 0.256984 O\n0.037494 0.869410 0.243015 O\n0.962507 0.130592 0.756984 O\n0.816502 0.355614 0.947562 O\n0.462507 0.869410 0.743015 O\n0.794091 0.765471 0.558190 O\n0.183499 0.644387 0.052436 O\n",
"nsites": 20,
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"elements": [
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"volume": 215.26199623370078,
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"formula_full": "Ho4 Mn2 Ni2 O12",
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{
"id": "jvasp-101816",
"created_at": "2022-09-04T14:36:44.802480Z",
"updated_at": "2022-09-04T14:36:44.802499Z",
"structure_string": "H8 C12 S1 O1\n1.0\n4.663441 0.001175 1.089868\n1.191387 5.316442 0.748721\n-0.186720 0.069634 8.645142\nH C S O\n8 12 1 1\ndirect\n0.214734 0.553979 0.405666 H\n0.820595 0.719458 0.889644 H\n0.125667 0.241657 0.913903 H\n0.845963 0.293839 0.684579 H\n0.530463 0.649929 0.034509 H\n0.548908 0.341158 0.237798 H\n0.763112 0.323189 0.472434 H\n0.001541 0.576748 0.166695 H\n0.945738 0.741140 0.233876 C\n0.070843 0.729071 0.368324 C\n0.618568 0.015637 0.040387 C\n0.755916 0.963272 0.184640 C\n0.009651 0.936743 0.458510 C\n0.694700 0.169012 0.275748 C\n0.124805 0.943908 0.600748 C\n0.597079 0.803103 0.949445 C\n0.393673 0.889923 0.831250 C\n0.176232 0.106105 0.827342 C\n0.027786 0.136269 0.699581 C\n0.816307 0.157379 0.407867 C\n0.403649 0.718507 0.674170 S\n0.519007 0.238409 -0.002719 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "H8 C12 S1 O1",
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{
"id": "jvasp-58215",
"created_at": "2022-09-04T14:37:33.280129Z",
"updated_at": "2022-09-04T14:37:33.280150Z",
"structure_string": "Ca2 Ni8 O12\n1.0\n3.027488 0.000000 0.000000\n-1.513744 4.833384 0.000000\n0.000000 0.000000 14.709895\nCa Ni O\n2 8 12\ndirect\n0.659661 0.319321 0.750000 Ca\n0.340341 0.680679 0.250000 Ca\n0.862606 0.725213 0.041088 Ni\n0.410887 0.821770 0.632739 Ni\n0.137393 0.274785 0.958912 Ni\n0.589115 0.178229 0.367262 Ni\n0.862606 0.725213 0.458912 Ni\n0.137393 0.274785 0.541089 Ni\n0.589115 0.178229 0.132738 Ni\n0.410887 0.821770 0.867262 Ni\n0.776228 0.552455 0.577640 O\n0.223773 0.447545 0.422360 O\n0.223773 0.447545 0.077640 O\n0.776228 0.552455 0.922360 O\n0.042138 0.084274 0.651066 O\n0.499999 0.000000 0.500000 O\n0.957864 0.915726 0.151066 O\n0.042138 0.084274 0.848935 O\n0.499999 0.000000 0.000000 O\n0.332145 0.664290 0.750000 O\n0.957864 0.915726 0.348934 O\n0.667854 0.335709 0.250000 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 5.72178758517767,
"density_atomic": 0.10220670267477505,
"volume": 215.25007092739008,
"volume_molar": 5.8921192078396665,
"formula_full": "Ca2 Ni8 O12",
"formula_reduced": "Ca(Ni2O3)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.8808837290909088,
"spacegroup": 63
},
{
"id": "jvasp-35132",
"created_at": "2022-09-04T14:37:33.666315Z",
"updated_at": "2022-09-04T14:37:33.666324Z",
"structure_string": "Ca2 Al4 Si2 O12\n1.0\n0.019980 0.000000 5.318751\n-4.654223 4.342904 1.324817\n-4.654223 -4.342904 1.324817\nCa Al Si O\n2 4 2 12\ndirect\n0.250001 0.311804 0.688196 Ca\n0.750001 0.688398 0.311601 Ca\n0.213809 0.813940 0.615168 Al\n0.286192 0.384832 0.186059 Al\n0.250001 0.911238 0.088761 Al\n0.750001 0.089790 0.910209 Al\n0.782079 0.194644 0.387056 Si\n0.717922 0.612943 0.805355 Si\n0.632302 0.804817 0.968989 O\n0.014439 0.327781 0.381189 O\n0.692888 0.096346 0.626494 O\n0.867699 0.031010 0.195182 O\n0.527004 0.372847 0.341464 O\n0.324502 0.899513 0.356727 O\n0.387202 0.178902 0.012938 O\n0.972997 0.658535 0.627152 O\n0.807113 0.373506 0.903653 O\n0.112799 0.987061 0.821098 O\n0.175499 0.643272 0.100486 O\n0.485562 0.618810 0.672218 O\n",
"nsites": 20,
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"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.3654977164619315,
"density_atomic": 0.09291777163124261,
"volume": 215.24407708971805,
"volume_molar": 6.481150649952866,
"formula_full": "Ca2 Al4 Si2 O12",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 5
},
{
"id": "jvasp-34210",
"created_at": "2022-09-04T14:37:13.949431Z",
"updated_at": "2022-09-04T14:37:13.949457Z",
"structure_string": "Rb4 C1 O4\n1.0\n5.105946 0.000000 2.181281\n2.552973 6.226174 1.090640\n0.106810 0.000000 6.816150\nRb C O\n4 1 4\ndirect\n0.975836 0.350679 0.000008 Rb\n0.024161 -0.000000 0.649322 Rb\n0.326515 0.649320 0.000008 Rb\n0.673478 -0.000000 0.350678 Rb\n0.500005 -0.000000 -0.000008 C\n0.258254 -0.000000 0.191283 O\n0.741762 0.808719 -0.000007 O\n0.449511 -0.000000 0.808724 O\n0.550481 0.191280 -0.000007 O\n",
"nsites": 9,
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"elements": [
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"O"
],
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"density": 3.2238932005678285,
"density_atomic": 0.041814122947314056,
"volume": 215.23828232245913,
"volume_molar": 14.40216925651632,
"formula_full": "Rb4 C1 O4",
"formula_reduced": "Rb4CO4",
"formula_anonymous": "AB4C4",
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"spacegroup": 121
},
{
"id": "jvasp-4038",
"created_at": "2022-09-04T14:36:59.000139Z",
"updated_at": "2022-09-04T14:36:59.000159Z",
"structure_string": "K2 Sb4\n1.0\n4.125088 0.000000 -1.242369\n-0.163976 7.052811 -0.544455\n-0.020953 0.052977 7.399962\nK Sb\n2 4\ndirect\n0.633420 0.630922 0.266842 K\n0.366580 0.369078 0.733159 K\n0.313353 0.866506 0.626706 Sb\n0.686647 0.133494 0.373294 Sb\n0.051335 0.186690 0.102669 Sb\n0.948665 0.813311 0.897331 Sb\n",
"nsites": 6,
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"elements": [
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],
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"volume": 215.2367235311537,
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"formula_full": "K2 Sb4",
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"spacegroup": 12
},
{
"id": "jvasp-29655",
"created_at": "2022-09-04T14:38:33.810453Z",
"updated_at": "2022-09-04T14:38:33.810479Z",
"structure_string": "Ti2 Br6\n1.0\n5.721277 0.040831 4.375675\n2.185106 5.287719 4.375676\n0.060583 0.040829 7.202490\nTi Br\n2 6\ndirect\n0.333368 0.333368 0.333368 Ti\n0.666633 0.666632 0.666632 Ti\n0.740778 0.421471 0.080647 Br\n0.919353 0.259223 0.578530 Br\n0.259223 0.578529 0.919353 Br\n0.421471 0.080647 0.740777 Br\n0.578530 0.919353 0.259223 Br\n0.080648 0.740777 0.421471 Br\n",
"nsites": 8,
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"elements": [
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],
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"spacegroup": 148
},
{
"id": "jvasp-112080",
"created_at": "2022-09-04T14:38:42.661617Z",
"updated_at": "2022-09-04T14:38:42.661643Z",
"structure_string": "Ti1 H12 C7 O4\n1.0\n4.779045 -0.081388 0.619585\n0.025747 5.721700 1.116901\n-0.091476 0.196992 7.896530\nTi H C O\n1 12 7 4\ndirect\n0.958172 0.780676 0.771630 Ti\n0.277888 0.557771 0.537795 H\n-0.055330 0.418033 0.619649 H\n0.031214 0.923988 0.051228 H\n-0.026715 0.180004 0.885298 H\n0.317929 0.062256 0.897458 H\n0.967078 0.680908 0.449352 H\n0.717404 0.329947 0.382239 H\n0.346684 0.003231 0.250340 H\n0.638075 0.128993 0.107684 H\n0.321668 0.493816 0.255226 H\n0.103918 0.340933 0.151056 H\n0.853971 0.058279 0.359898 H\n0.322091 0.380309 0.160067 C\n0.490765 0.154878 0.218237 C\n0.655924 0.151604 0.373318 C\n0.503712 0.034249 0.548345 C\n0.054183 0.588211 0.567984 C\n0.095064 0.018790 0.915388 C\n0.439626 0.524815 0.984759 C\n0.705078 0.570812 0.958560 O\n0.661482 0.957910 0.672255 O\n0.244511 0.009051 0.570086 O\n0.281048 0.594407 0.868612 O\n",
"nsites": 24,
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],
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"formula_full": "Ti1 H12 C7 O4",
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},
{
"id": "jvasp-110349",
"created_at": "2022-09-04T14:38:39.273347Z",
"updated_at": "2022-09-04T14:38:39.273380Z",
"structure_string": "Rb2 Hg1 Sb1 F6\n1.0\n5.825235 -0.000000 3.363201\n1.941745 5.492084 3.363201\n0.000000 0.000000 6.726401\nRb Hg Sb F\n2 1 1 6\ndirect\n0.749999 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.776049 0.223950 0.223950 F\n0.223950 0.223950 0.776050 F\n0.223949 0.776049 0.776050 F\n0.223949 0.776049 0.223951 F\n0.776049 0.223950 0.776050 F\n0.776049 0.776049 0.223951 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.685995348495624,
"density_atomic": 0.046469352826204985,
"volume": 215.19559433934708,
"volume_molar": 12.959381600434074,
"formula_full": "Rb2 Hg1 Sb1 F6",
"formula_reduced": "Rb2HgSbF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-47635",
"created_at": "2022-09-04T14:36:34.194937Z",
"updated_at": "2022-09-04T14:36:34.194950Z",
"structure_string": "Li1 Sb1 Te3 O12\n1.0\n0.000000 4.815987 -0.009497\n8.538039 0.000000 0.000000\n0.000000 -0.031960 -5.232938\nLi Sb Te O\n1 1 3 12\ndirect\n0.500000 0.793482 0.500000 Li\n0.000000 0.902577 0.000000 Sb\n0.500000 0.583777 0.000000 Te\n0.500000 0.397961 0.500000 Te\n-0.000000 0.086759 0.500000 Te\n0.783268 0.070171 0.806575 O\n0.246234 0.248293 0.645407 O\n0.222217 0.922140 0.676783 O\n0.289145 0.572892 0.677940 O\n0.710856 0.572892 0.322061 O\n0.753767 0.248293 0.354594 O\n0.738824 0.741913 0.851224 O\n0.216732 0.070171 0.193426 O\n0.261176 0.741913 0.148777 O\n0.284503 0.418673 0.183241 O\n0.777784 0.922140 0.323218 O\n0.715497 0.418673 0.816760 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 5.428940873899726,
"density_atomic": 0.07900501528767952,
"volume": 215.17621303025143,
"volume_molar": 7.622479076893649,
"formula_full": "Li1 Sb1 Te3 O12",
"formula_reduced": "LiSb(TeO4)3",
"formula_anonymous": "ABC3D12",
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}
]
}